Mercurial > repos > bgruening > openbabel_subsearch

comparison test-data/ob_prepare_ligands1.mol2 @ 8:80d78559a5a3 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:00:36 -0400
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7:ab2b9d87b067 8:80d78559a5a3
1 @<TRIPOS>MOLECULE
2 *****
3 42 46 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
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11 4 C -6.3104 3.8143 0.0000 C.ar 1 UNL1 -0.0576
12 5 C -5.0090 3.0685 0.0000 C.ar 1 UNL1 -0.0508
13 6 C -5.0040 1.5682 0.0000 C.ar 1 UNL1 0.0226
14 7 C -6.3008 0.8143 0.0000 C.ar 1 UNL1 -0.0095
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23 16 C -3.8135 -3.5548 0.0000 C.3 1 UNL1 0.0371
24 17 C -1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.1961
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31 24 C 1.2274 0.8244 0.0000 C.ar 1 UNL1 0.0660
32 25 C -1.2274 0.8244 0.0000 C.ar 1 UNL1 0.1241
33 26 N -2.4915 1.5389 0.0000 N.ar 1 UNL1 -0.2233
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39 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487
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43 36 H -4.7635 -5.5790 0.0000 H 1 UNL1 0.0575
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45 38 H -4.7339 -3.0092 0.0000 H 1 UNL1 0.0487
46 39 H -3.8012 -2.4849 0.0000 H 1 UNL1 0.0487
47 40 H 4.6286 -1.1246 0.0000 H 1 UNL1 0.0831
48 41 H 4.6286 1.3445 0.0000 H 1 UNL1 0.0633
49 42 H 2.4700 2.5709 0.0000 H 1 UNL1 0.0626
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